4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;dihydrochloride

C29H37Cl3N6O3 — CID 135405133

IUPAC4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;dihydrochloride
SMILESCOCCN1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)C[C@H]1C.Cl.Cl
InChIInChI=1S/C29H35ClN6O3.2ClH/c1-18-13-22(36-10-9-35(11-12-39-3)19(2)17-36)15-24-27(18)34-28(33-24)26-23(7-8-31-29(26)38)32-16-25(37)20-5-4-6-21(30)14-20;;/h4-8,13-15,19,25,37H,9-12,16-17H2,1-3H3,(H,33,34)(H2,31,32,38);2*1H/t19-,25-;;/m1../s1
InChIKeyWLCQPUNMZDWNNT-VZVZJDIGSA-N
MW624.01 g/mol
LogP5.03
Rot. Bonds9

About 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;dihydrochloride

4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;dihydrochloride (PubChem CID 135405133) has the molecular formula C29H37Cl3N6O3 and a molecular weight of 624.01 g/mol. Its IUPAC name is 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;dihydrochloride.

Molecular Properties

Compound Name4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;dihydrochloride
PubChem CID135405133
Molecular FormulaC29H37Cl3N6O3
Molecular Weight624.01 g/mol
Exact Mass622.20
IUPAC Name4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;dihydrochloride
SMILESCOCCN1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)C[C@H]1C.Cl.Cl
InChIInChI=1S/C29H35ClN6O3.2ClH/c1-18-13-22(36-10-9-35(11-12-39-3)19(2)17-36)15-24-27(18)34-28(33-24)26-23(7-8-31-29(26)38)32-16-25(37)20-5-4-6-21(30)14-20;;/h4-8,13-15,19,25,37H,9-12,16-17H2,1-3H3,(H,33,34)(H2,31,32,38);2*1H/t19-,25-;;/m1../s1
InChIKeyWLCQPUNMZDWNNT-VZVZJDIGSA-N
XLogP5.03
TPSA109.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.01
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-(4-propylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one;dihydrochloride
CID 161204717
4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-ethylpiperazin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 137105859
4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[4-(2-fluoroethyl)piperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 135681766
4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(2-ethylmorpholin-4-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 135553418
4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(oxan-4-yl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 137229569
4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 135960724
4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[4-(dimethylamino)piperidin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 135960717
4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[4-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]piperidin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 135960727
4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(2-methylsulfanylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 135681848
4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(2-methylsulfinylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 135553415
4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(2-methylsulfonylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 135681927
4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]piperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;dihydrochloride
CID 172866969

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;dihydrochloride?
The IUPAC name of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;dihydrochloride (CID 135405133) is 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;dihydrochloride.
What is the SMILES notation for 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;dihydrochloride?
The canonical SMILES for 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;dihydrochloride is COCCN1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)C[C@H]1C.Cl.Cl.
What is the InChIKey of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;dihydrochloride?
The InChIKey is WLCQPUNMZDWNNT-VZVZJDIGSA-N. The full InChI is InChI=1S/C29H35ClN6O3.2ClH/c1-18-13-22(36-10-9-35(11-12-39-3)19(2)17-36)15-24-27(18)34-28(33-24)26-23(7-8-31-29(26)38)32-16-25(37)20-5-4-6-21(30)14-20;;/h4-8,13-15,19,25,37H,9-12,16-17H2,1-3H3,(H,33,34)(H2,31,32,38);2*1H/t19-,25-;;/m1../s1.
What are the key properties of 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;dihydrochloride?
4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;dihydrochloride has a molecular weight of 624.01 g/mol, XLogP of 5.03, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;dihydrochloride is sourced from PubChem (CID 135405133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).